Crystallography Open Database

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1008745 CIFMn Nb O6 TaP b c n14.418; 5.76; 5.099
90; 90; 90
423.5Klein, S; Weitzel, H
Magnetische Struktur von Mn (Nb0.5 Ta0.5)2 O6, Manganotantalit
Acta Crystallographica A (24,1968-38,1982), 1976, 32, 587-591
2019332 CIFC3 H7 N O3P 1 21/a 110.7355; 9.1456; 4.8304
90; 106.46; 90
454.82Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P.
The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution
Acta Crystallographica Section A Foundations of Crystallography, 2005, 61, 314-320
2019333 CIFC3 H7 N O3P 1 21/a 110.7621; 9.1771; 4.7883
90; 106.76; 90
452.83Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P.
The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution
Acta Crystallographica Section A Foundations of Crystallography, 2005, 61, 314-320
2019334 CIFC3 H7 N O3P 1 21/a 110.7764; 9.1947; 4.7788
90; 106.87; 90
453.13Dittrich, B.; Hübschle, C. B.; Messerschmidt, M.; Kalinowski, R.; Girnt, D.; Luger, P.
The invariom model and its application: refinement ofD,L-serine at different temperatures and resolution
Acta Crystallographica Section A Foundations of Crystallography, 2005, 61, 314-320
2019335 CIF
Paper
C24 H36 O3P 21 21 217.7228; 14.2576; 18.7153
90; 90; 90
2060.72Dittrich, B.; Strumpel, M.; Schäfer, M.; Spackman, M. A.; Koritsánszky, T.
Invarioms for improved absolute structure determination of light-atom crystal structures
Acta Crystallographica Section A Foundations of Crystallography, 2006, 62, 217-223
2019352 CIFC5 H12 O5P 21 21 218.264; 8.901; 8.9223
90; 90; 90
656.3Madsen, Anders Østergaard; Sørensen, Henning Osholm; Flensburg, Claus; Stewart, Robert F.; Larsen, Sine
Modeling of the nuclear parameters for H atoms in X-ray charge-density studies
Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 550-561
2019353 CIF
Paper
H2 Li2 O5 SP 1 21 15.4484; 4.8339; 8.1407
90; 107.191; 90
204.823Schmidt, O.; Gorfman, S.; Bohatý, L.; Neumann, E.; Engelen, B.; Pietsch, U.
Investigations of the bond-selective response in a piezoelectric Li2SO4·H2O crystal to an applied external electric field
Acta Crystallographica Section A Foundations of Crystallography, 2009, 65, 267-275
2019354 CIFC3 H6 N6 O6P b c a11.379; 10.5694; 13.1314
90; 90; 90
1579.3Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan
Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX
Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173
2019355 CIFC3 H6 N6 O6P b c a11.379; 10.5694; 13.1314
90; 90; 90
1579.3Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan
Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX
Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173
2019356 CIFC3 H6 N6 O6P b c a11.4425; 10.6106; 13.1558
90; 90; 90
1597.27Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan
Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX
Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173
2019357 CIFC3 H6 N6 O6P b c a11.4425; 10.6106; 13.1558
90; 90; 90
1597.27Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan
Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX
Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173
2019358 CIFC3 H6 N6 O6P b c a11.6103; 10.7291; 13.2013
90; 90; 90
1644.46Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan
Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX
Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173
2019359 CIFC3 H6 N6 O6P b c a11.6103; 10.7291; 13.2013
90; 90; 90
1644.46Zhurov, Vladimir V.; Zhurova, Elizabeth A.; Stash, Adam I.; Pinkerton, A. Alan
Importance of the consideration of anharmonic motion in charge-density studies: a comparison of variable-temperature studies on two explosives, RDX and HMX
Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 160-173
2019360 CIFC68 H100 B2 N4 O16 P8 Rh2P 1 21/n 113.9783; 20.2046; 28.1465
90; 90.842; 90
7948.4Makal, Anna; Trzop, Elzbieta; Sokolow, Jesse; Kalinowski, Jaroslaw; Benedict, Jason; Coppens, Philip
The development of Laue techniques for single-pulse diffraction of chemical complexes: time-resolved Laue diffraction on a binuclear rhodium metal-organic complex
Acta Crystallographica Section A Foundations of Crystallography, 2011, 67, 319-326
2019366 CIFC33 H26C 1 2/c 126.232; 10.399; 19.618
90; 119.45; 90
4660Luger, Peter; Messerschmidt, Marc; Scheins, Stephan; Wagner, Armin
High-resolution synchrotron data collection for charge-density work at 100 and 20 K
Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 390-396
2019367 CIFC8 H15 N7 O2 S3P 1 21/c 111.9115; 7.1876; 16.6236
90; 100.045; 90
1401.41Overgaard, Jacob; Hibbs, David E.
The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine
Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 480-487
2019368 CIFC8 H15 N7 O2 S3P 1 21/n 116.98; 5.285; 17.639
90; 116.416; 90
1417.6Overgaard, Jacob; Hibbs, David E.
The experimental electron density in polymorphs A and B of the anti-ulcer drug famotidine
Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 480-487
2019369 CIFC H4 N2 OP -4 21 m5.578; 5.578; 4.686
90; 90; 90
145.8Birkedal, Henrik; Madsen, Dennis; Mathiesen, Ragnvald H.; Knudsen, Kenneth; Weber, Hans-Peter; Pattison, Philip; Schwarzenbach, Dieter
The charge density of urea from synchrotron diffraction data
Acta Crystallographica Section A Foundations of Crystallography, 2004, 60, 371-381
2019370 CIF
Paper
C32 H72 B NI 41/a :218.9089; 18.9089; 10.5803
90; 90; 90
3782.9Stilinović, Vladimir; Kaitner, Branko
Comparative refinement of correct and incorrect structural models of tetrabutylammonium tetrabutylborate ‒ pitfalls arising from poor-quality data
Acta Crystallographica Section A Foundations of Crystallography, 2010, 66, 441-445
2019371 CIF
Paper
C32 H72 B NI 41/a :218.958; 18.958; 10.624
90; 90; 90
3818Stilinović, Vladimir; Kaitner, Branko
Comparative refinement of correct and incorrect structural models of tetrabutylammonium tetrabutylborate ‒ pitfalls arising from poor-quality data
Acta Crystallographica Section A Foundations of Crystallography, 2010, 66, 441-445
2019465 CIFMn2 O3I a -39.41; 9.41; 9.41
90; 90; 90
833.238Klein, H.; David, J.
The quality of precession electron diffraction data is higher than necessary for structure solution of unknown crystalline phases
Acta Crystallographica, Section A: Foundations of Crystallography, 2011, 67, 297-302
2310002 CIF
Paper
C2 H5 N O2P 1 21/n 15.087; 11.773; 5.46
90; 111.99; 90
303.21Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander
Experimental dynamic electron densities of multipole models at different temperatures
Acta Crystallographica Section A, 2012, 68, 568-581
2310003 CIF
Paper
C3 H7 N O3P 1 21/a 110.7764; 9.1947; 4.7788
90; 106.87; 90
453.13Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander
Experimental dynamic electron densities of multipole models at different temperatures
Acta Crystallographica Section A, 2012, 68, 568-581
2310004 CIF
Paper
C3 H7 N O3P 1 21/a 110.7621; 9.1771; 4.7883
90; 106.76; 90
452.83Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander
Experimental dynamic electron densities of multipole models at different temperatures
Acta Crystallographica Section A, 2012, 68, 568-581
2310005 CIF
Paper
C3 H7 N O3P 1 21/a 110.7355; 9.1456; 4.8304
90; 106.46; 90
454.82Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander
Experimental dynamic electron densities of multipole models at different temperatures
Acta Crystallographica Section A, 2012, 68, 568-581
2310006 CIF
Paper
C8 H12 Cl N O3P 1 21/c 110.0511; 4.9629; 19.5625
90; 96.772; 90
969Dadda, Noureddine; Nassour, Ayoub; Guillot, Beno\?ît; Benali-Cherif, Nourredine; Jelsch, Christian
Charge-density analysis and electrostatic properties of 2-carboxy-4-methylanilinium chloride monohydrate obtained using a multipolar and a spherical-charges model
Acta Crystallographica Section A, 2012, 68, 452-463
2310007 CIF
Paper
C4 H9 N O3P 21 21 219.1735; 11.4736; 5.4171
90; 90; 90
570.166Dittrich, B.; Sze, E.; Holstein, J. J.; Hübschle, C. B.; Jayatilaka, D.
Crystal-field effects in <small>L</small>-homoserine: multipoles <i>versus</i> quantum chemistry
Acta Crystallographica Section A, 2012, 68, 435-442
2310008 CIF
Paper
C7 H16 Cu Mn N2 O11P n m a12.7158; 21.352; 5.1745
90; 90; 90
1404.92Deutsch, Maxime; Claiser, Nicolas; Pillet, Sébastien; Chumakov, Yurii; Becker, Pierre; Gillet, Jean-Michel; Gillon, Béatrice; Lecomte, Claude; Souhassou, Mohamed
Experimental determination of spin-dependent electron density by joint refinement of X-ray and polarized neutron diffraction data
Acta Crystallographica Section A, 2012, 68, 675-686
2310072 CIFAg2 Eu Si2I 4/m m m4.17; 4.17; 11.14
90; 90; 90
193.712Felner, I.; Cohen, J.; Mayer, I.
X-ray and Moessbauer effect data of Eu M2 Si2
Acta Crystallographica A (24,1968-38,1982), 1972, 28, S102-S102
2310074 CIFAg3.36 Ga0.63F m -3 m4.0758; 4.0758; 4.0758
90; 90; 90
67.708Sen Gupta, S.P.; Halder, S.K.
An X-ray determination of the thermal expansion of alpha-phase Ag - Ga alloys at high temperatures
Acta Crystallographica A (24,1968-38,1982), 1974, 30, 844-845
2310077 CIFAu Mn2I 4/m m m3.328; 3.328; 8.539
90; 90; 90
94.574Wells, P.; Smith, J.H.
The structure of Mn2 Au and Mn3 Au
Acta Crystallographica A (24,1968-38,1982), 1970, 26, 379-381
2310081 CIFAu2 Cl6 Cs2I 4/m m m7.33; 7.33; 10.66
90; 90; 90
572.75Schulz, H.; Denner, W.; d'Amour, H.
The Influence of High Hydrostatic Pressure on the Crystal Structure of Cesium Gold Chloride (Cs2Au(I)Au(II)Cl6 in the Range up to 52 x 10e8 Pa
Acta Crystallographica A (24,1968-38,1982), 1979, 35, 360-365
2310082 CIFAu2 Cl6 Cs2I 4/m m m7.185002; 7.185002; 10.02
90; 90; 90
517.275Denner, W.; d'Amour, H.; Schulz, H.
The Influence of High Hydrostatic Pressure on the Crystal Structure of Cesium Gold Chloride (Cs2Au(I)Au(II)Cl6 in the Range up to 52 x 10e8 Pa
Acta Crystallographica A (24,1968-38,1982), 1979, 35, 360-365
2310109 CIFB4.2 Pd0.84 ThP m -34.2; 4.2; 4.2
90; 90; 90
74.088Jansen, J.; Tang, D.; Zandbergen, H. W.; Schenk, H.
MSLS, a Least-Squares Procedure for Accurate Crystal Structure Refinement from Dynamical Electron Diffraction Patterns
Acta Crystallographica Section A, 1998, 54, 91-101
2310113 CIF
Paper
Al72.515 Cr4.928 Fe7.853 Pd22.498P a -340.5405; 40.5405; 40.5405
90; 90; 90
66629.6Fujita, Nobuhisa; Takano, Hikari; Yamamoto, Akiji; Tsai, An-Pang
Cluster-packing geometry for Al-based F-type icosahedral alloys
Acta Crystallographica Section A, 2013, 69, 322-340
2310114 CIFC2 H6 O6P 1 21/c 16.0903; 3.4959; 11.8348
90; 103.917; 90
244.579Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310115 CIFC2 H6 O6P 1 21/c 16.091; 3.4928; 11.8372
90; 103.901; 90
244.46Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310116 CIFC2 H6 O6P 1 21/c 16.0988; 3.4954; 11.8455
90; 103.927; 90
245.096Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310117 CIFC2 H6 O6P 1 21/c 16.0909; 3.4916; 11.8401
90; 103.935; 90
244.39Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310118 CIFC2 H6 O6P 1 21/c 16.0931; 3.4921; 11.8409
90; 103.842; 90
244.63Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310119 CIFC2 H6 O6P 1 21/c 16.0893; 3.4965; 11.8311
90; 103.883; 90
244.54Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310120 CIFC2 H6 O6P 1 21/c 16.0954; 3.4948; 11.8499
90; 103.939; 90
244.996Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310121 CIFC2 H6 O6P 1 21/c 16.0937; 3.4929; 11.8533
90; 103.948; 90
244.85Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310122 CIFC2 H6 O6P 1 21/c 16.118; 3.5042; 11.883
90; 103.93; 90
247.26Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310123 CIFC2 H6 O6P 1 21/c 16.0939; 3.4965; 11.8441
90; 103.951; 90
244.92Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310124 CIFC2 H6 O6P 1 21/c 16.0889; 3.487; 11.8299
90; 103.93; 90
243.786Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310125 CIFC2 H6 O6P 1 21/c 16.0988; 3.497; 11.8494
90; 103.922; 90
245.294Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310126 CIFC2 H6 O6P 1 21/c 16.092; 3.4919; 11.8481
90; 103.898; 90
244.66Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310127 CIFC2 H6 O6P 1 21/c 16.095; 3.4881; 11.8462
90; 103.842; 90
244.54Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof
Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments
Acta Crystallographica Section A, 2014, 70, 72-91
2310130 CIFC7 H13 N O5P 21 21 219.854; 9.249; 10.144
90; 90; 90
924.5Lübben, Jens; Volkmann, Christian; Grabowsky, Simon; Edwards, Alison; Morgenroth, Wolfgang; Fabbiani, Francesca P. A.; Sheldrick, George M.; Dittrich, Birger
On the temperature dependence of H-<i>U</i>~iso~ in the riding hydrogen model
Acta Crystallographica Section A, 2014, 70, 309-316

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